USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 226 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.32) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0574 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 5.662 -13.764 5.046 1.00 0.00 N HETATM 2 CA PCA A 1 5.930 -12.650 4.137 1.00 0.00 C HETATM 3 CB PCA A 1 4.615 -12.587 3.340 1.00 0.00 C HETATM 4 CG PCA A 1 3.686 -13.597 3.804 1.00 0.00 C HETATM 5 CD PCA A 1 4.441 -14.332 4.913 1.00 0.00 C HETATM 6 OE PCA A 1 3.991 -15.277 5.562 1.00 0.00 O HETATM 7 C PCA A 1 6.195 -11.342 4.882 1.00 0.00 C HETATM 8 O PCA A 1 5.873 -11.218 6.069 1.00 0.00 O HETATM 0 H2 PCA A 1 5.488 -14.628 4.494 1.00 0.00 H new HETATM 0 HA PCA A 1 6.822 -12.789 3.527 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.168 -11.599 3.445 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.819 -12.734 2.279 1.00 0.00 H new HETATM 0 HG2 PCA A 1 2.767 -13.148 4.180 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.403 -14.276 2.999 1.00 0.00 H new ATOM 15 N ASP A 2 6.782 -10.376 4.170 1.00 0.00 N ATOM 16 CA ASP A 2 7.100 -9.070 4.739 1.00 0.00 C ATOM 17 C ASP A 2 6.238 -7.984 4.095 1.00 0.00 C ATOM 18 O ASP A 2 6.548 -7.478 3.007 1.00 0.00 O ATOM 19 CB ASP A 2 8.593 -8.753 4.571 1.00 0.00 C ATOM 20 CG ASP A 2 9.476 -9.622 5.448 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.889 -10.706 4.985 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.756 -9.217 6.596 1.00 0.00 O ATOM 0 H ASP A 2 7.047 -10.479 3.190 1.00 0.00 H new ATOM 0 HA ASP A 2 6.879 -9.096 5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.875 -8.892 3.527 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.767 -7.704 4.812 1.00 0.00 H new ATOM 27 N CYS A 3 5.137 -7.653 4.772 1.00 0.00 N ATOM 28 CA CYS A 3 4.197 -6.636 4.305 1.00 0.00 C ATOM 29 C CYS A 3 4.599 -5.230 4.785 1.00 0.00 C ATOM 30 O CYS A 3 5.155 -5.086 5.877 1.00 0.00 O ATOM 31 CB CYS A 3 2.783 -6.966 4.782 1.00 0.00 C ATOM 32 SG CYS A 3 2.626 -7.131 6.589 1.00 0.00 S ATOM 0 H CYS A 3 4.873 -8.083 5.659 1.00 0.00 H new ATOM 0 HA CYS A 3 4.221 -6.638 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.104 -6.185 4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.461 -7.896 4.314 1.00 0.00 H new ATOM 37 N PRO A 4 4.317 -4.173 3.966 1.00 0.00 N ATOM 38 CA PRO A 4 4.653 -2.767 4.303 1.00 0.00 C ATOM 39 C PRO A 4 3.813 -2.184 5.453 1.00 0.00 C ATOM 40 O PRO A 4 2.815 -2.781 5.868 1.00 0.00 O ATOM 41 CB PRO A 4 4.344 -2.021 2.995 1.00 0.00 C ATOM 42 CG PRO A 4 3.310 -2.847 2.315 1.00 0.00 C ATOM 43 CD PRO A 4 3.667 -4.267 2.634 1.00 0.00 C ATOM 0 HA PRO A 4 5.682 -2.679 4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.977 -1.014 3.192 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.237 -1.920 2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.311 -2.602 2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.312 -2.673 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.784 -4.906 2.663 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.341 -4.688 1.888 1.00 0.00 H new ATOM 51 N GLY A 5 4.241 -1.016 5.950 1.00 0.00 N ATOM 52 CA GLY A 5 3.535 -0.333 7.024 1.00 0.00 C ATOM 53 C GLY A 5 2.909 0.967 6.548 1.00 0.00 C ATOM 54 O GLY A 5 2.677 1.136 5.349 1.00 0.00 O ATOM 0 H GLY A 5 5.075 -0.530 5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.759 -0.986 7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.227 -0.126 7.840 1.00 0.00 H new ATOM 58 N GLU A 6 2.645 1.889 7.486 1.00 0.00 N ATOM 59 CA GLU A 6 2.045 3.192 7.161 1.00 0.00 C ATOM 60 C GLU A 6 3.096 4.158 6.597 1.00 0.00 C ATOM 61 O GLU A 6 4.108 4.439 7.248 1.00 0.00 O ATOM 62 CB GLU A 6 1.372 3.790 8.411 1.00 0.00 C ATOM 63 CG GLU A 6 0.487 5.006 8.137 1.00 0.00 C ATOM 64 CD GLU A 6 -0.149 5.562 9.398 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.179 5.011 9.836 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.388 6.547 9.946 1.00 0.00 O ATOM 0 H GLU A 6 2.838 1.756 8.479 1.00 0.00 H new ATOM 0 HA GLU A 6 1.287 3.040 6.393 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.768 3.017 8.887 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.146 4.074 9.124 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.083 5.785 7.662 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.296 4.729 7.431 1.00 0.00 H new ATOM 73 N GLY A 7 2.837 4.651 5.379 1.00 0.00 N ATOM 74 CA GLY A 7 3.749 5.584 4.724 1.00 0.00 C ATOM 75 C GLY A 7 4.777 4.895 3.839 1.00 0.00 C ATOM 76 O GLY A 7 5.899 5.388 3.691 1.00 0.00 O ATOM 0 H GLY A 7 2.007 4.418 4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.171 6.284 4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.267 6.169 5.484 1.00 0.00 H new ATOM 80 N GLU A 8 4.388 3.755 3.258 1.00 0.00 N ATOM 81 CA GLU A 8 5.268 2.983 2.379 1.00 0.00 C ATOM 82 C GLU A 8 4.554 2.658 1.062 1.00 0.00 C ATOM 83 O GLU A 8 3.332 2.808 0.958 1.00 0.00 O ATOM 84 CB GLU A 8 5.715 1.695 3.085 1.00 0.00 C ATOM 85 CG GLU A 8 7.105 1.221 2.682 1.00 0.00 C ATOM 86 CD GLU A 8 7.521 -0.046 3.404 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.077 0.060 4.517 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.293 -1.144 2.854 1.00 0.00 O ATOM 0 H GLU A 8 3.462 3.346 3.383 1.00 0.00 H new ATOM 0 HA GLU A 8 6.151 3.579 2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.695 1.857 4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.996 0.905 2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.127 1.046 1.606 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.829 2.009 2.892 1.00 0.00 H new ATOM 95 N GLN A 9 5.326 2.205 0.062 1.00 0.00 N ATOM 96 CA GLN A 9 4.784 1.869 -1.259 1.00 0.00 C ATOM 97 C GLN A 9 4.129 0.481 -1.268 1.00 0.00 C ATOM 98 O GLN A 9 4.701 -0.492 -0.770 1.00 0.00 O ATOM 99 CB GLN A 9 5.896 1.935 -2.316 1.00 0.00 C ATOM 100 CG GLN A 9 5.389 2.071 -3.747 1.00 0.00 C ATOM 101 CD GLN A 9 6.513 2.128 -4.762 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.956 1.100 -5.274 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.978 3.335 -5.060 1.00 0.00 N ATOM 0 H GLN A 9 6.333 2.063 0.147 1.00 0.00 H new ATOM 0 HA GLN A 9 4.012 2.601 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.546 2.780 -2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.506 1.035 -2.242 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.738 1.228 -3.979 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.784 2.974 -3.830 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.580 4.160 -4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.733 3.438 -5.738 1.00 0.00 H new ATOM 112 N CYS A 10 2.925 0.425 -1.842 1.00 0.00 N ATOM 113 CA CYS A 10 2.161 -0.816 -1.955 1.00 0.00 C ATOM 114 C CYS A 10 1.786 -1.073 -3.411 1.00 0.00 C ATOM 115 O CYS A 10 1.149 -0.230 -4.050 1.00 0.00 O ATOM 116 CB CYS A 10 0.901 -0.749 -1.087 1.00 0.00 C ATOM 117 SG CYS A 10 -0.039 0.805 -1.252 1.00 0.00 S ATOM 0 H CYS A 10 2.455 1.238 -2.240 1.00 0.00 H new ATOM 0 HA CYS A 10 2.782 -1.640 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.250 -1.584 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.185 -0.879 -0.043 1.00 0.00 H new ATOM 122 N ASP A 11 2.185 -2.239 -3.929 1.00 0.00 N ATOM 123 CA ASP A 11 1.899 -2.602 -5.320 1.00 0.00 C ATOM 124 C ASP A 11 0.737 -3.593 -5.413 1.00 0.00 C ATOM 125 O ASP A 11 0.448 -4.318 -4.457 1.00 0.00 O ATOM 126 CB ASP A 11 3.156 -3.155 -6.027 1.00 0.00 C ATOM 127 CG ASP A 11 3.846 -4.287 -5.278 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.265 -5.389 -5.203 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.969 -4.067 -4.777 1.00 0.00 O ATOM 0 H ASP A 11 2.705 -2.945 -3.408 1.00 0.00 H new ATOM 0 HA ASP A 11 1.599 -1.691 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.875 -3.509 -7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.867 -2.341 -6.168 1.00 0.00 H new ATOM 134 N VAL A 12 0.082 -3.606 -6.581 1.00 0.00 N ATOM 135 CA VAL A 12 -1.065 -4.493 -6.839 1.00 0.00 C ATOM 136 C VAL A 12 -0.622 -5.892 -7.322 1.00 0.00 C ATOM 137 O VAL A 12 -1.438 -6.665 -7.838 1.00 0.00 O ATOM 138 CB VAL A 12 -2.064 -3.863 -7.865 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.865 -2.746 -7.214 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.360 -3.341 -9.122 1.00 0.00 C ATOM 0 H VAL A 12 0.328 -3.008 -7.370 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.579 -4.613 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.740 -4.659 -8.177 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.554 -2.320 -7.943 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.429 -3.146 -6.372 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.186 -1.970 -6.860 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.098 -2.914 -9.801 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.637 -2.574 -8.842 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.843 -4.163 -9.618 1.00 0.00 H new ATOM 150 N GLU A 13 0.665 -6.211 -7.127 1.00 0.00 N ATOM 151 CA GLU A 13 1.217 -7.502 -7.542 1.00 0.00 C ATOM 152 C GLU A 13 1.282 -8.491 -6.376 1.00 0.00 C ATOM 153 O GLU A 13 0.591 -9.513 -6.395 1.00 0.00 O ATOM 154 CB GLU A 13 2.612 -7.325 -8.171 1.00 0.00 C ATOM 155 CG GLU A 13 2.600 -6.698 -9.562 1.00 0.00 C ATOM 156 CD GLU A 13 2.476 -5.184 -9.528 1.00 0.00 C ATOM 157 OE1 GLU A 13 3.511 -4.507 -9.360 1.00 0.00 O ATOM 158 OE2 GLU A 13 1.343 -4.680 -9.669 1.00 0.00 O ATOM 0 H GLU A 13 1.342 -5.590 -6.684 1.00 0.00 H new ATOM 0 HA GLU A 13 0.544 -7.915 -8.293 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.219 -6.705 -7.511 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.098 -8.299 -8.229 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.516 -6.971 -10.086 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.770 -7.113 -10.135 1.00 0.00 H new ATOM 165 N PHE A 14 2.113 -8.186 -5.358 1.00 0.00 N ATOM 166 CA PHE A 14 2.274 -9.072 -4.194 1.00 0.00 C ATOM 167 C PHE A 14 2.658 -8.305 -2.916 1.00 0.00 C ATOM 168 O PHE A 14 2.839 -8.922 -1.858 1.00 0.00 O ATOM 169 CB PHE A 14 3.341 -10.141 -4.495 1.00 0.00 C ATOM 170 CG PHE A 14 3.089 -11.455 -3.810 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.298 -12.420 -4.410 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.643 -11.721 -2.570 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.062 -13.629 -3.783 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.412 -12.927 -1.937 1.00 0.00 C ATOM 175 CZ PHE A 14 2.621 -13.883 -2.545 1.00 0.00 C ATOM 0 H PHE A 14 2.678 -7.338 -5.321 1.00 0.00 H new ATOM 0 HA PHE A 14 1.308 -9.543 -4.013 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.385 -10.305 -5.572 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.317 -9.764 -4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.861 -12.226 -5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.263 -10.977 -2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.442 -14.374 -4.260 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.849 -13.122 -0.969 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.440 -14.827 -2.053 1.00 0.00 H new ATOM 185 N ASN A 15 2.765 -6.973 -3.001 1.00 0.00 N ATOM 186 CA ASN A 15 3.142 -6.162 -1.841 1.00 0.00 C ATOM 187 C ASN A 15 2.028 -5.161 -1.447 1.00 0.00 C ATOM 188 O ASN A 15 2.142 -3.956 -1.720 1.00 0.00 O ATOM 189 CB ASN A 15 4.470 -5.437 -2.114 1.00 0.00 C ATOM 190 CG ASN A 15 5.235 -5.111 -0.842 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.048 -5.905 -0.372 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.976 -3.935 -0.280 1.00 0.00 N ATOM 0 H ASN A 15 2.597 -6.440 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 15 3.276 -6.832 -0.992 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.092 -6.059 -2.758 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.270 -4.514 -2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.460 -3.661 0.575 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.294 -3.306 -0.704 1.00 0.00 H new ATOM 199 N PRO A 16 0.910 -5.651 -0.827 1.00 0.00 N ATOM 200 CA PRO A 16 -0.193 -4.800 -0.365 1.00 0.00 C ATOM 201 C PRO A 16 -0.029 -4.397 1.109 1.00 0.00 C ATOM 202 O PRO A 16 0.835 -4.938 1.803 1.00 0.00 O ATOM 203 CB PRO A 16 -1.423 -5.709 -0.544 1.00 0.00 C ATOM 204 CG PRO A 16 -0.904 -7.108 -0.765 1.00 0.00 C ATOM 205 CD PRO A 16 0.591 -7.068 -0.568 1.00 0.00 C ATOM 0 HA PRO A 16 -0.255 -3.859 -0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.064 -5.669 0.337 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.025 -5.382 -1.392 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.365 -7.804 -0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.150 -7.455 -1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.876 -7.370 0.440 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.109 -7.733 -1.259 1.00 0.00 H new ATOM 213 N CYS A 17 -0.865 -3.460 1.584 1.00 0.00 N ATOM 214 CA CYS A 17 -0.806 -3.008 2.981 1.00 0.00 C ATOM 215 C CYS A 17 -1.551 -3.993 3.897 1.00 0.00 C ATOM 216 O CYS A 17 -2.754 -4.217 3.729 1.00 0.00 O ATOM 217 CB CYS A 17 -1.406 -1.600 3.125 1.00 0.00 C ATOM 218 SG CYS A 17 -0.839 -0.397 1.874 1.00 0.00 S ATOM 0 H CYS A 17 -1.585 -3.004 1.024 1.00 0.00 H new ATOM 0 HA CYS A 17 0.242 -2.971 3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.492 -1.675 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.162 -1.216 4.115 1.00 0.00 H new ATOM 223 N CYS A 18 -0.820 -4.580 4.857 1.00 0.00 N ATOM 224 CA CYS A 18 -1.396 -5.555 5.796 1.00 0.00 C ATOM 225 C CYS A 18 -2.072 -4.898 7.023 1.00 0.00 C ATOM 226 O CYS A 18 -3.095 -5.417 7.480 1.00 0.00 O ATOM 227 CB CYS A 18 -0.339 -6.569 6.251 1.00 0.00 C ATOM 228 SG CYS A 18 1.126 -5.847 7.059 1.00 0.00 S ATOM 0 H CYS A 18 0.173 -4.396 5.004 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.181 -6.075 5.246 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.806 -7.272 6.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.011 -7.143 5.384 1.00 0.00 H new ATOM 233 N PRO A 19 -1.544 -3.760 7.596 1.00 0.00 N ATOM 234 CA PRO A 19 -2.167 -3.106 8.763 1.00 0.00 C ATOM 235 C PRO A 19 -3.374 -2.228 8.343 1.00 0.00 C ATOM 236 O PRO A 19 -3.692 -2.191 7.152 1.00 0.00 O ATOM 237 CB PRO A 19 -1.018 -2.257 9.357 1.00 0.00 C ATOM 238 CG PRO A 19 0.180 -2.484 8.489 1.00 0.00 C ATOM 239 CD PRO A 19 -0.334 -3.016 7.185 1.00 0.00 C ATOM 0 HA PRO A 19 -2.576 -3.817 9.481 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.287 -1.201 9.376 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.811 -2.552 10.386 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.732 -1.556 8.339 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.867 -3.192 8.953 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.569 -2.215 6.484 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.394 -3.664 6.696 1.00 0.00 H new ATOM 247 N PRO A 20 -4.091 -1.527 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.259 -0.672 8.947 1.00 0.00 C ATOM 249 C PRO A 20 -4.903 0.553 8.072 1.00 0.00 C ATOM 250 O PRO A 20 -5.086 1.709 8.479 1.00 0.00 O ATOM 251 CB PRO A 20 -5.806 -0.232 10.319 1.00 0.00 C ATOM 252 CG PRO A 20 -5.217 -1.177 11.305 1.00 0.00 C ATOM 253 CD PRO A 20 -3.869 -1.535 10.760 1.00 0.00 C ATOM 0 HA PRO A 20 -5.979 -1.220 8.339 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.522 0.796 10.543 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.895 -0.273 10.339 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.133 -0.716 12.289 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.841 -2.063 11.421 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.108 -0.813 11.057 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.537 -2.511 11.113 1.00 0.00 H new ATOM 261 N LEU A 21 -4.397 0.274 6.865 1.00 0.00 N ATOM 262 CA LEU A 21 -4.027 1.309 5.896 1.00 0.00 C ATOM 263 C LEU A 21 -4.543 0.945 4.506 1.00 0.00 C ATOM 264 O LEU A 21 -4.812 -0.226 4.221 1.00 0.00 O ATOM 265 CB LEU A 21 -2.493 1.511 5.838 1.00 0.00 C ATOM 266 CG LEU A 21 -1.777 2.058 7.101 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.519 3.226 7.746 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.534 0.948 8.112 1.00 0.00 C ATOM 0 H LEU A 21 -4.233 -0.677 6.534 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.485 2.242 6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.040 0.552 5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.278 2.190 5.013 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.815 2.446 6.767 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.970 3.565 8.624 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.601 4.044 7.031 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.517 2.903 8.044 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.031 1.357 8.988 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.488 0.513 8.411 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.909 0.177 7.662 1.00 0.00 H new ATOM 280 N THR A 22 -4.674 1.960 3.653 1.00 0.00 N ATOM 281 CA THR A 22 -5.155 1.781 2.284 1.00 0.00 C ATOM 282 C THR A 22 -4.045 2.092 1.273 1.00 0.00 C ATOM 283 O THR A 22 -3.078 2.781 1.599 1.00 0.00 O ATOM 284 CB THR A 22 -6.417 2.651 2.006 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.838 2.509 0.642 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.186 4.129 2.316 1.00 0.00 C ATOM 0 H THR A 22 -4.450 2.926 3.890 1.00 0.00 H new ATOM 0 HA THR A 22 -5.442 0.736 2.167 1.00 0.00 H new ATOM 0 HB THR A 22 -7.199 2.288 2.673 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.633 3.061 0.486 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.096 4.691 2.105 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.924 4.244 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.373 4.508 1.696 1.00 0.00 H new ATOM 294 N CYS A 23 -4.202 1.583 0.051 1.00 0.00 N ATOM 295 CA CYS A 23 -3.218 1.797 -1.007 1.00 0.00 C ATOM 296 C CYS A 23 -3.654 2.934 -1.937 1.00 0.00 C ATOM 297 O CYS A 23 -4.563 2.768 -2.762 1.00 0.00 O ATOM 298 CB CYS A 23 -3.010 0.501 -1.792 1.00 0.00 C ATOM 299 SG CYS A 23 -1.423 0.408 -2.685 1.00 0.00 S ATOM 0 H CYS A 23 -5.004 1.018 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.271 2.087 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.075 -0.341 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.824 0.390 -2.509 1.00 0.00 H new ATOM 304 N ILE A 24 -3.010 4.095 -1.776 1.00 0.00 N ATOM 305 CA ILE A 24 -3.305 5.276 -2.586 1.00 0.00 C ATOM 306 C ILE A 24 -2.006 5.842 -3.185 1.00 0.00 C ATOM 307 O ILE A 24 -1.049 6.088 -2.445 1.00 0.00 O ATOM 308 CB ILE A 24 -4.032 6.399 -1.780 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.195 5.813 -0.957 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.539 7.501 -2.723 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.763 6.753 0.093 1.00 0.00 C ATOM 0 H ILE A 24 -2.274 4.240 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.980 4.951 -3.378 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.314 6.842 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.995 5.524 -1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.852 4.903 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.042 8.274 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.696 7.940 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.239 7.072 -3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.576 6.257 0.623 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.980 7.023 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.141 7.653 -0.391 1.00 0.00 H new ATOM 323 N PRO A 25 -1.953 6.066 -4.533 1.00 0.00 N ATOM 324 CA PRO A 25 -3.074 5.793 -5.470 1.00 0.00 C ATOM 325 C PRO A 25 -3.363 4.291 -5.667 1.00 0.00 C ATOM 326 O PRO A 25 -4.514 3.861 -5.537 1.00 0.00 O ATOM 327 CB PRO A 25 -2.606 6.442 -6.782 1.00 0.00 C ATOM 328 CG PRO A 25 -1.118 6.477 -6.688 1.00 0.00 C ATOM 329 CD PRO A 25 -0.802 6.679 -5.232 1.00 0.00 C ATOM 0 HA PRO A 25 -4.015 6.191 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.933 5.864 -7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.018 7.445 -6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.681 5.549 -7.057 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.707 7.286 -7.293 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.136 6.198 -4.956 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.702 7.736 -4.987 1.00 0.00 H new ATOM 337 N GLY A 26 -2.317 3.507 -5.981 1.00 0.00 N ATOM 338 CA GLY A 26 -2.473 2.069 -6.181 1.00 0.00 C ATOM 339 C GLY A 26 -2.939 1.705 -7.581 1.00 0.00 C ATOM 340 O GLY A 26 -3.683 0.736 -7.755 1.00 0.00 O ATOM 0 H GLY A 26 -1.363 3.849 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.521 1.576 -5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.189 1.684 -5.455 1.00 0.00 H new ATOM 344 N ASP A 27 -2.497 2.485 -8.580 1.00 0.00 N ATOM 345 CA ASP A 27 -2.877 2.247 -9.977 1.00 0.00 C ATOM 346 C ASP A 27 -1.686 2.474 -10.936 1.00 0.00 C ATOM 347 O ASP A 27 -1.569 3.554 -11.531 1.00 0.00 O ATOM 348 CB ASP A 27 -4.064 3.143 -10.374 1.00 0.00 C ATOM 349 CG ASP A 27 -5.355 2.747 -9.680 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.097 1.911 -10.238 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.622 3.274 -8.580 1.00 0.00 O ATOM 0 H ASP A 27 -1.877 3.284 -8.444 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.179 1.203 -10.064 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.829 4.179 -10.131 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.207 3.093 -11.453 1.00 0.00 H new ATOM 356 N PRO A 28 -0.756 1.477 -11.092 1.00 0.00 N ATOM 357 CA PRO A 28 -0.785 0.167 -10.402 1.00 0.00 C ATOM 358 C PRO A 28 -0.192 0.226 -8.989 1.00 0.00 C ATOM 359 O PRO A 28 -0.648 -0.485 -8.088 1.00 0.00 O ATOM 360 CB PRO A 28 0.086 -0.736 -11.296 1.00 0.00 C ATOM 361 CG PRO A 28 0.578 0.121 -12.425 1.00 0.00 C ATOM 362 CD PRO A 28 0.401 1.550 -11.997 1.00 0.00 C ATOM 0 HA PRO A 28 -1.807 -0.187 -10.271 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.922 -1.149 -10.731 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.492 -1.580 -11.674 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.625 -0.090 -12.642 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.016 -0.081 -13.337 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.287 1.934 -11.491 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.210 2.206 -12.846 1.00 0.00 H new ATOM 370 N TYR A 29 0.827 1.082 -8.813 1.00 0.00 N ATOM 371 CA TYR A 29 1.508 1.251 -7.525 1.00 0.00 C ATOM 372 C TYR A 29 0.809 2.299 -6.663 1.00 0.00 C ATOM 373 O TYR A 29 0.148 3.206 -7.184 1.00 0.00 O ATOM 374 CB TYR A 29 2.971 1.656 -7.738 1.00 0.00 C ATOM 375 CG TYR A 29 3.804 0.622 -8.472 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.794 0.550 -9.860 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.596 -0.280 -7.774 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.549 -0.392 -10.531 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.355 -1.225 -8.438 1.00 0.00 C ATOM 380 CZ TYR A 29 5.328 -1.277 -9.816 1.00 0.00 C ATOM 381 OH TYR A 29 6.081 -2.218 -10.481 1.00 0.00 O ATOM 0 H TYR A 29 1.199 1.672 -9.557 1.00 0.00 H new ATOM 0 HA TYR A 29 1.471 0.293 -7.006 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.999 2.592 -8.297 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.427 1.851 -6.767 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.186 1.242 -10.423 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.619 -0.242 -6.695 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.529 -0.435 -11.610 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.966 -1.919 -7.881 1.00 0.00 H new ATOM 0 HH TYR A 29 6.573 -2.762 -9.831 1.00 0.00 H new ATOM 391 N GLY A 30 0.959 2.162 -5.345 1.00 0.00 N ATOM 392 CA GLY A 30 0.344 3.093 -4.419 1.00 0.00 C ATOM 393 C GLY A 30 1.117 3.231 -3.122 1.00 0.00 C ATOM 394 O GLY A 30 2.267 2.793 -3.028 1.00 0.00 O ATOM 0 H GLY A 30 1.499 1.418 -4.904 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.264 4.071 -4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.671 2.761 -4.198 1.00 0.00 H new ATOM 398 N ILE A 31 0.480 3.855 -2.126 1.00 0.00 N ATOM 399 CA ILE A 31 1.088 4.067 -0.805 1.00 0.00 C ATOM 400 C ILE A 31 0.083 3.674 0.287 1.00 0.00 C ATOM 401 O ILE A 31 -1.128 3.720 0.065 1.00 0.00 O ATOM 402 CB ILE A 31 1.531 5.560 -0.592 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.219 6.173 -1.851 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.434 5.714 0.642 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.515 5.503 -2.308 1.00 0.00 C ATOM 0 H ILE A 31 -0.466 4.226 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 31 1.980 3.444 -0.746 1.00 0.00 H new ATOM 0 HB ILE A 31 0.613 6.122 -0.420 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.509 6.144 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.430 7.223 -1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.719 6.760 0.756 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.895 5.386 1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.329 5.105 0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.899 6.016 -3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.253 5.555 -1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.318 4.459 -2.553 1.00 0.00 H new ATOM 417 N CYS A 32 0.594 3.294 1.465 1.00 0.00 N ATOM 418 CA CYS A 32 -0.257 2.901 2.592 1.00 0.00 C ATOM 419 C CYS A 32 -0.656 4.131 3.421 1.00 0.00 C ATOM 420 O CYS A 32 0.130 4.624 4.243 1.00 0.00 O ATOM 421 CB CYS A 32 0.457 1.866 3.472 1.00 0.00 C ATOM 422 SG CYS A 32 0.913 0.318 2.615 1.00 0.00 S ATOM 0 H CYS A 32 1.594 3.251 1.661 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.164 2.446 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.360 2.318 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.187 1.621 4.317 1.00 0.00 H new ATOM 427 N TYR A 33 -1.875 4.633 3.177 1.00 0.00 N ATOM 428 CA TYR A 33 -2.388 5.806 3.883 1.00 0.00 C ATOM 429 C TYR A 33 -3.462 5.418 4.897 1.00 0.00 C ATOM 430 O TYR A 33 -4.117 4.384 4.752 1.00 0.00 O ATOM 431 CB TYR A 33 -2.953 6.811 2.878 1.00 0.00 C ATOM 432 CG TYR A 33 -1.918 7.752 2.289 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.444 8.840 3.017 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.422 7.562 1.002 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.509 9.705 2.483 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.488 8.425 0.463 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.034 9.493 1.206 1.00 0.00 C ATOM 438 OH TYR A 33 0.896 10.355 0.670 1.00 0.00 O ATOM 0 H TYR A 33 -2.522 4.241 2.493 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.562 6.263 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.434 6.265 2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.727 7.401 3.368 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.814 9.011 4.017 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.773 6.726 0.415 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.152 10.543 3.063 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.115 8.263 -0.537 1.00 0.00 H new ATOM 0 HH TYR A 33 1.127 10.064 -0.237 1.00 0.00 H new ATOM 448 N ILE A 34 -3.632 6.262 5.923 1.00 0.00 N ATOM 449 CA ILE A 34 -4.625 6.026 6.974 1.00 0.00 C ATOM 450 C ILE A 34 -5.962 6.714 6.627 1.00 0.00 C ATOM 451 O ILE A 34 -5.983 7.883 6.232 1.00 0.00 O ATOM 452 CB ILE A 34 -4.083 6.475 8.377 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.992 5.952 9.510 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.910 8.000 8.468 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.264 5.669 10.813 1.00 0.00 C ATOM 0 H ILE A 34 -3.091 7.118 6.046 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.813 4.954 7.032 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.094 6.033 8.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.777 6.684 9.697 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.482 5.038 9.175 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.533 8.265 9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.202 8.332 7.708 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.872 8.486 8.304 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.975 5.306 11.555 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.497 4.913 10.644 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.797 6.585 11.175 1.00 0.00 H new ATOM 467 N ILE A 35 -7.057 5.963 6.778 1.00 0.00 N ATOM 468 CA ILE A 35 -8.402 6.474 6.486 1.00 0.00 C ATOM 469 C ILE A 35 -9.354 6.237 7.661 1.00 0.00 C ATOM 470 O ILE A 35 -9.538 5.065 8.049 1.00 0.00 O ATOM 471 CB ILE A 35 -9.002 5.866 5.180 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.794 4.342 5.087 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.403 6.549 3.960 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.013 3.536 5.479 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.904 7.229 8.183 1.00 0.00 O ATOM 0 H ILE A 35 -7.039 4.996 7.102 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.293 7.547 6.330 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.077 6.043 5.210 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.512 4.084 4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.960 4.058 5.729 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.829 6.116 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.627 7.615 3.993 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.322 6.406 3.957 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.791 2.473 5.388 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.284 3.764 6.510 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.844 3.790 4.821 1.00 0.00 H new TER 487 ILE A 35